[gmx-users] monitoring position restraint energy

[David van der Spoel]

On Thu, 15 Nov 2001, David L. Bostick wrote:

>I have thought about simply printing out the coordinates of Chloride and
>calculating the restraint energy myself, but it would be nice if I could
>just get this directly.  The manual says g_energy will give distance
>restraint data, but nothing about position restraint data.
You can do that with g_traj, and then a simple perl script or so will
compute the distance for you. Isn't there some PMF functionality in the
pulling stuff? Check the manual as I've never used it...

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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